导航

HEAS Data Platform · 材料科学计算数据库

LiLaTm

Alexandria ALEX

Alex-ID: agm005692908 · 空间群: C2/m (#12)

基础信息

化学式
LiLaTm
Alex-ID
agm005692908
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
180.52
ų
晶胞参数 a
3.4235
Å
晶胞参数 b
3.4235
Å
晶胞参数 c
20.3252
Å
α 角
108.05
°
β 角
108.05
°
γ 角
113.39
°

组成

元素组成(原子分数)
组成信息
化学式
LiLaTm
Li
2.00 · 33.3%
La
2.00 · 33.3%
Tm
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1497
eV/atom
形成能
0.1460
eV/atom
校正后总能量
-21.7498
eV
原始总能量
-21.7498
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0203
eV
费米能级态密度
6.7567
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2359_spg8

分解产物

La7Tm LaTm2 Li

计算时间

2023-06-17 20:53:24.230740

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692908).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005692908
data_agm005692908
_cell_length_a     3.42349
_cell_length_b     3.42349
_cell_length_c     20.32521
_cell_angle_alpha  108.04760
_cell_angle_beta   108.04760
_cell_angle_gamma  113.38794
_cell_volume       180.52160
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.95835 0.95835 0.56814 1.00000
  Li2 Li 0.04165 0.04165 0.43186 1.00000
  La1 La 0.01420 0.01420 0.90116 1.00000
  La2 La 0.98580 0.98580 0.09884 1.00000
  Tm1 Tm 0.94293 0.94293 0.72625 1.00000
  Tm2 Tm 0.05707 0.05707 0.27375 1.00000
获取直接链接